LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5224675 3.5224675 3.5224675 Created orthogonal box = (0.0000000 -67.388771 0.0000000) to (38.906925 67.388771 6.1010926) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7403660 5.1554251 6.1010926 Created 1464 atoms using lattice units in orthogonal box = (0.0000000 -67.388771 0.0000000) to (38.906925 67.388771 6.1010926) create_atoms CPU = 0.004 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7403660 5.1554251 6.1010926 Created 1466 atoms using lattice units in orthogonal box = (0.0000000 -67.388771 0.0000000) to (38.906925 67.388771 6.1010926) create_atoms CPU = 0.003 seconds 1466 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 11 38 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2926 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_763197941039_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.598 | 6.598 | 6.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11918.824 0 -11918.824 93584.155 76 0 -12978.608 0 -12978.608 12888.026 Loop time of 2.89563 on 1 procs for 76 steps with 2926 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11918.8242630326 -12978.5957542227 -12978.6081988702 Force two-norm initial, final = 1779.1175 0.55864684 Force max component initial, final = 506.55184 0.10276807 Final line search alpha, max atom move = 1.0000000 0.10276807 Iterations, force evaluations = 76 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7417 | 2.7417 | 2.7417 | 0.0 | 94.68 Neigh | 0.11014 | 0.11014 | 0.11014 | 0.0 | 3.80 Comm | 0.021655 | 0.021655 | 0.021655 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02217 | | | 0.77 Nlocal: 2926.00 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11804.0 ave 11804 max 11804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407504.0 ave 407504 max 407504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407504 Ave neighs/atom = 139.26999 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.598 | 6.598 | 6.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -12978.608 0 -12978.608 12888.026 31992.785 83 0 -12979.95 0 -12979.95 -173.89287 32208.05 Loop time of 0.180532 on 1 procs for 7 steps with 2926 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12978.6081988701 -12979.9486194423 -12979.9499768699 Force two-norm initial, final = 496.84768 6.5808064 Force max component initial, final = 435.74795 5.2255386 Final line search alpha, max atom move = 9.7277253e-05 0.00050832604 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17419 | 0.17419 | 0.17419 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089397 | 0.00089397 | 0.00089397 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005449 | | | 3.02 Nlocal: 2926.00 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11807.0 ave 11807 max 11807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407528.0 ave 407528 max 407528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407528 Ave neighs/atom = 139.27820 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.736 | 6.736 | 6.736 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12979.95 0 -12979.95 -173.89287 Loop time of 1.939e-06 on 1 procs for 0 steps with 2926 atoms 206.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.939e-06 | | |100.00 Nlocal: 2926.00 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11807.0 ave 11807 max 11807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407264.0 ave 407264 max 407264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407264 Ave neighs/atom = 139.18797 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.736 | 6.736 | 6.736 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -12979.95 -12979.95 38.919361 135.61561 6.1022367 -173.89287 -173.89287 -260.02541 -85.162159 -176.49104 2.3200194 1014.4204 Loop time of 2.51e-06 on 1 procs for 0 steps with 2926 atoms 239.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.51e-06 | | |100.00 Nlocal: 2926.00 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11807.0 ave 11807 max 11807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203632.0 ave 203632 max 203632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407264.0 ave 407264 max 407264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407264 Ave neighs/atom = 139.18797 Neighbor list builds = 0 Dangerous builds = 0 2926 -12979.9499768699 eV 2.32001937931126 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04